MMsINC Database Search


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MMsINC code: MMs02308959

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

Oc1cc(O)ccc1C(CC(C)(C)C)(C)C

InChI:

InChI=1/C14H22O2/c1-13(2,3)9-14(4,5)11-7-6-10(15)8-12(11)16/h6-8,15-16H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.148 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -4.42799	SlogP: 3.8116	Reactive groups: 0

Topological Properties
Globularity: 0.153289	Sterimol/B1: 1.969	Sterimol/B2: 3.78782	Sterimol/B3: 4.53363
Sterimol/B4: 5.24287	Sterimol/L: 12.8956

Surface and Volume Properties
Accessible surface: 423.89	Positive charged surface: 271.421	Negative charged surface: 152.468	Volume: 237
Hydrophobic surface: 268.953	Hydrophilic surface: 154.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.